5-amino-N-[5-[5-(aminomethyl)-5-ethyl-1,3-dioxan-2-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide

C21H24F2N6O3S — CID 73437928

IUPAC5-amino-N-[5-[5-(aminomethyl)-5-ethyl-1,3-dioxan-2-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
SMILESCCC1(CN)COC(c2c(NC(=O)c3nc(-c4c(F)cccc4F)sc3N)cnn2C)OC1
InChIInChI=1S/C21H24F2N6O3S/c1-3-21(8-24)9-31-20(32-10-21)16-13(7-26-29(16)2)27-18(30)15-17(25)33-19(28-15)14-11(22)5-4-6-12(14)23/h4-7,20H,3,8-10,24-25H2,1-2H3,(H,27,30)
InChIKeyZYZJAGPJULWKIX-UHFFFAOYSA-N
MW478.53 g/mol
LogP3.06
Rot. Bonds6

About 5-amino-N-[5-[5-(aminomethyl)-5-ethyl-1,3-dioxan-2-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide

5-amino-N-[5-[5-(aminomethyl)-5-ethyl-1,3-dioxan-2-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide (PubChem CID 73437928) has the molecular formula C21H24F2N6O3S and a molecular weight of 478.53 g/mol. Its IUPAC name is 5-amino-N-[5-[5-(aminomethyl)-5-ethyl-1,3-dioxan-2-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-N-[5-[5-(aminomethyl)-5-ethyl-1,3-dioxan-2-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
PubChem CID73437928
Molecular FormulaC21H24F2N6O3S
Molecular Weight478.53 g/mol
Exact Mass478.16
IUPAC Name5-amino-N-[5-[5-(aminomethyl)-5-ethyl-1,3-dioxan-2-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
SMILESCCC1(CN)COC(c2c(NC(=O)c3nc(-c4c(F)cccc4F)sc3N)cnn2C)OC1
InChIInChI=1S/C21H24F2N6O3S/c1-3-21(8-24)9-31-20(32-10-21)16-13(7-26-29(16)2)27-18(30)15-17(25)33-19(28-15)14-11(22)5-4-6-12(14)23/h4-7,20H,3,8-10,24-25H2,1-2H3,(H,27,30)
InChIKeyZYZJAGPJULWKIX-UHFFFAOYSA-N
XLogP3.06
TPSA130.31 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.53
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

5-amino-N-[5-[(1S,4S,5S)-4-amino-8-oxabicyclo[3.2.1]octan-1-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 86713879
5-amino-N-[5-[(1R,4R,5R)-4-amino-8-oxabicyclo[3.2.1]octan-1-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 90072314
5-amino-N-[5-[(2S,4R,5R)-5-amino-4-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 90072384
N-[5-[(2R,4R,5S,6R)-4-amino-5-hydroxy-5,6-dimethyloxan-2-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 90072542
N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-[2,6-difluoro-4-[(2R)-oxolan-2-yl]phenyl]-1,3-thiazole-4-carboxamide
CID 90073003
5-amino-2-(2,6-difluorophenyl)-N-[5-(5-hydroxyoxepan-2-yl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide
CID 73437695
5-amino-N-[5-(6-amino-4,4-difluoro-oxepan-2-yl)-1-methyl-pyrazol-4-yl]-2-(2,6-difluorophenyl)thiazole-4-carboxamide
CID 73437696
N-(5-((2S,5R,6S)-5-amino-6-fluorooxepan-2-yl)-1-methyl-1H-pyrazol-4-yl)-2-(2-fluoro-5-methylphenyl)thiazole-4-carboxamide
CID 73437700
N-(5-((2S,5R,6S)-5-amino-6-fluorooxepan-2-yl)-1-methyl-1H-pyrazol-4-yl)-2-(3-fluoropyridin-4-yl)thiazole-4-carboxamide
CID 73437703
5-Amino-N-(5-((2S,5R,6R)-5-amino-6-fluorooxepan-2-yl)-1-methyl-1H-pyrazol-4-yl)-2-(2-fluorophenyl)thiazole-4-carboxamide
CID 73437808
5-amino-N-[5-[(2R,5S,6R)-5-amino-4,4-difluoro-5,6-dimethyloxan-2-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 73437810
5-Amino-N-[5-[5-(aminomethyl)-5-methyl-1,3-dioxan-2-yl]-1-methyl-pyrazol-4-yl]-2-(2,6-difluorophenyl)thiazole-4-carboxamide
CID 73437871

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[5-[5-(aminomethyl)-5-ethyl-1,3-dioxan-2-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 5-amino-N-[5-[5-(aminomethyl)-5-ethyl-1,3-dioxan-2-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide (CID 73437928) is 5-amino-N-[5-[5-(aminomethyl)-5-ethyl-1,3-dioxan-2-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 5-amino-N-[5-[5-(aminomethyl)-5-ethyl-1,3-dioxan-2-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 5-amino-N-[5-[5-(aminomethyl)-5-ethyl-1,3-dioxan-2-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide is CCC1(CN)COC(c2c(NC(=O)c3nc(-c4c(F)cccc4F)sc3N)cnn2C)OC1.
What is the InChIKey of 5-amino-N-[5-[5-(aminomethyl)-5-ethyl-1,3-dioxan-2-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide?
The InChIKey is ZYZJAGPJULWKIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N6O3S/c1-3-21(8-24)9-31-20(32-10-21)16-13(7-26-29(16)2)27-18(30)15-17(25)33-19(28-15)14-11(22)5-4-6-12(14)23/h4-7,20H,3,8-10,24-25H2,1-2H3,(H,27,30).
What are the key properties of 5-amino-N-[5-[5-(aminomethyl)-5-ethyl-1,3-dioxan-2-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide?
5-amino-N-[5-[5-(aminomethyl)-5-ethyl-1,3-dioxan-2-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 478.53 g/mol, XLogP of 3.06, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[5-[5-(aminomethyl)-5-ethyl-1,3-dioxan-2-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 73437928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).